tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 235770
• 分子式: C11H18F3NO3
• 平均质量: 269.2607296
• 单一同位素质量: 269.1238781
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)CC1)CO
• Canonical SMILES: OCC1(CCN(C1)C(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H18F3NO3/c1-9(2,3)18-8(17)15-5-4-10(6-15,7-16)11(12,13)14/h16H,4-7H2,1-3H3
• InChIKey: SDHBRGFJKCOGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD11848050
• PubChem SID: 164291680
• PubChem CID: 53404017

理论计算性质

• Acid pKa: 14.787012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3227416
• LogD (pH = 7.4): 1.3227416
• Log P: 1.3227416
• 摩尔折射率: 58.8064 cm^3
• 极化性: 22.317339 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.484

产品相关信息

• 纯度: 95%